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PUBCHEM-ZINC06863299

 MMsINC code: MMs03881548
Type: Ionized
Formula: C12H9IN3O4-
SMILES:   IC1(Cc2ccc(cc2)C(=O)[O-])C(=O)NC(=NC1=O)N
InChI:   InChI=1/C12H10IN3O4/c13-12(9(19)15-11(14)16-10(12)20)5-6-1-3-7(4-2-6)8(17)18/h1-4H,5H2,(H,17,18)(H3,14,15,16,19,20)/p-1

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Potential Energy
Epot(MMFF94)=7.17377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.125 g/mol  logS: -4.59604  SlogP: -0.84263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712925  Sterimol/B1: 2.7051  Sterimol/B2: 3.87544  Sterimol/B3: 4.40321
  Sterimol/B4: 5.65424  Sterimol/L: 13.6787 
 
 Surface and Volume Properties
  Accessible surface: 471.686  Positive charged surface: 198.807  Negative charged surface: 272.879  Volume: 254.5
  Hydrophobic surface: 209.155  Hydrophilic surface: 262.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03881547
PUBCHEM-ZINC06863299